2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

C44H56F2N8O6 — CID 146607896

About 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 146607896) has the molecular formula C44H56F2N8O6 and a molecular weight of 830.98 g/mol. Its IUPAC name is 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• PubChem CID: 146607896
• Molecular Formula: C44H56F2N8O6
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.43
• IUPAC Name: 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1ccc(C(C(=O)O)N2CCC(F)(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)cc1)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C44H56F2N8O6/c45-43(41(59)49-23-3-7-33-15-13-31-5-1-21-47-37(31)51-33)17-25-53(26-18-43)35(39(55)56)29-9-11-30(12-10-29)36(40(57)58)54-27-19-44(46,20-28-54)42(60)50-24-4-8-34-16-14-32-6-2-22-48-38(32)52-34/h9-16,35-36H,1-8,17-28H2,(H,47,51)(H,48,52)(H,49,59)(H,50,60)(H,55,56)(H,57,58)
• InChIKey: UIOIPHRWEJCJOQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 189.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 146607896) is 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is O=C(O)C(c1ccc(C(C(=O)O)N2CCC(F)(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)cc1)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The InChIKey is UIOIPHRWEJCJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F2N8O6/c45-43(41(59)49-23-3-7-33-15-13-31-5-1-21-47-37(31)51-33)17-25-53(26-18-43)35(39(55)56)29-9-11-30(12-10-29)36(40(57)58)54-27-19-44(46,20-28-54)42(60)50-24-4-8-34-16-14-32-6-2-22-48-38(32)52-34/h9-16,35-36H,1-8,17-28H2,(H,47,51)(H,48,52)(H,49,59)(H,50,60)(H,55,56)(H,57,58).

What are the key properties of 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 830.98 g/mol, XLogP of 4.55, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 146607896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).